CID 159304033

C118H124B3Br4F15N17O16 — CID 159304033

IUPAC—
SMILESCC(=O)O.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.Cc1cc(C2CC2)ncc1-c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)COC2)cc1.Cc1cc(C2CC2)ncc1Br.FC(F)(F)c1cnc2nc(C3(c4ccc(Br)cc4)COC3)[nH]c2c1.Nc1cc(C(F)(F)F)cnc1N.Nc1ncc(C(F)(F)F)cc1NC(=O)C1(c2ccc(Br)cc2)COC1.O=C(O)C1(c2ccc(Br)cc2)COC1.[B]c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)COC2)cc1
InChIInChI=1S/C25H21F3N4O.C16H11BF3N3O.C16H13BrF3N3O2.C16H11BrF3N3O.C12H25B2O4.C10H9BrO3.C9H10BrN.C6H6F3N3.C6H14O2.C2H4O2/c1-14-8-20(16-2-3-16)29-11-19(14)15-4-6-17(7-5-15)24(12-33-13-24)23-31-21-9-18(25(26,27)28)10-30-22(21)32-23;17-11-3-1-9(2-4-11)15(7-24-8-15)14-22-12-5-10(16(18,19)20)6-21-13(12)23-14;17-11-3-1-9(2-4-11)15(7-25-8-15)14(24)23-12-5-10(16(18,19)20)6-22-13(12)21;17-11-3-1-9(2-4-11)15(7-24-8-15)14-22-12-5-10(16(18,19)20)6-21-13(12)23-14;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14;11-8-3-1-7(2-4-8)10(9(12)13)5-14-6-10;1-6-4-9(7-2-3-7)11-5-8(6)10;7-6(8,9)3-1-4(10)5(11)12-2-3;1-5(2,7)6(3,4)8;1-2(3)4/h4-11,16H,2-3,12-13H2,1H3,(H,30,31,32);1-6H,7-8H2,(H,21,22,23);1-6H,7-8H2,(H2,21,22)(H,23,24);1-6H,7-8H2,(H,21,22,23);15H,1-8H3;1-4H,5-6H2,(H,12,13);4-5,7H,2-3H2,1H3;1-2H,10H2,(H2,11,12);7-8H,1-4H3;1H3,(H,3,4)
InChIKeyRBWFWLIKVQHLRB-UHFFFAOYSA-N
MW2673.41 g/mol
LogP23.51
Rot. Bonds19

About CID 159304033

CID 159304033 (PubChem CID 159304033) has the molecular formula C118H124B3Br4F15N17O16 and a molecular weight of 2673.41 g/mol.

Molecular Properties

Compound NameCID 159304033
PubChem CID159304033
Molecular FormulaC118H124B3Br4F15N17O16
Molecular Weight2673.41 g/mol
Exact Mass2668.62
IUPAC Name—
SMILESCC(=O)O.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.Cc1cc(C2CC2)ncc1-c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)COC2)cc1.Cc1cc(C2CC2)ncc1Br.FC(F)(F)c1cnc2nc(C3(c4ccc(Br)cc4)COC3)[nH]c2c1.Nc1cc(C(F)(F)F)cnc1N.Nc1ncc(C(F)(F)F)cc1NC(=O)C1(c2ccc(Br)cc2)COC1.O=C(O)C1(c2ccc(Br)cc2)COC1.[B]c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)COC2)cc1
InChIInChI=1S/C25H21F3N4O.C16H11BF3N3O.C16H13BrF3N3O2.C16H11BrF3N3O.C12H25B2O4.C10H9BrO3.C9H10BrN.C6H6F3N3.C6H14O2.C2H4O2/c1-14-8-20(16-2-3-16)29-11-19(14)15-4-6-17(7-5-15)24(12-33-13-24)23-31-21-9-18(25(26,27)28)10-30-22(21)32-23;17-11-3-1-9(2-4-11)15(7-24-8-15)14-22-12-5-10(16(18,19)20)6-21-13(12)23-14;17-11-3-1-9(2-4-11)15(7-25-8-15)14(24)23-12-5-10(16(18,19)20)6-22-13(12)21;17-11-3-1-9(2-4-11)15(7-24-8-15)14-22-12-5-10(16(18,19)20)6-21-13(12)23-14;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14;11-8-3-1-7(2-4-8)10(9(12)13)5-14-6-10;1-6-4-9(7-2-3-7)11-5-8(6)10;7-6(8,9)3-1-4(10)5(11)12-2-3;1-5(2,7)6(3,4)8;1-2(3)4/h4-11,16H,2-3,12-13H2,1H3,(H,30,31,32);1-6H,7-8H2,(H,21,22,23);1-6H,7-8H2,(H2,21,22)(H,23,24);1-6H,7-8H2,(H,21,22,23);15H,1-8H3;1-4H,5-6H2,(H,12,13);4-5,7H,2-3H2,1H3;1-2H,10H2,(H2,11,12);7-8H,1-4H3;1H3,(H,3,4)
InChIKeyRBWFWLIKVQHLRB-UHFFFAOYSA-N
XLogP23.51
TPSA492.56 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002673.41
LogP ≤ 523.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159304033?
The IUPAC name of CID 159304033 (CID 159304033) is not available.
What is the SMILES notation for CID 159304033?
The canonical SMILES for CID 159304033 is CC(=O)O.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.Cc1cc(C2CC2)ncc1-c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)COC2)cc1.Cc1cc(C2CC2)ncc1Br.FC(F)(F)c1cnc2nc(C3(c4ccc(Br)cc4)COC3)[nH]c2c1.Nc1cc(C(F)(F)F)cnc1N.Nc1ncc(C(F)(F)F)cc1NC(=O)C1(c2ccc(Br)cc2)COC1.O=C(O)C1(c2ccc(Br)cc2)COC1.[B]c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)COC2)cc1.
What is the InChIKey of CID 159304033?
The InChIKey is RBWFWLIKVQHLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O.C16H11BF3N3O.C16H13BrF3N3O2.C16H11BrF3N3O.C12H25B2O4.C10H9BrO3.C9H10BrN.C6H6F3N3.C6H14O2.C2H4O2/c1-14-8-20(16-2-3-16)29-11-19(14)15-4-6-17(7-5-15)24(12-33-13-24)23-31-21-9-18(25(26,27)28)10-30-22(21)32-23;17-11-3-1-9(2-4-11)15(7-24-8-15)14-22-12-5-10(16(18,19)20)6-21-13(12)23-14;17-11-3-1-9(2-4-11)15(7-25-8-15)14(24)23-12-5-10(16(18,19)20)6-22-13(12)21;17-11-3-1-9(2-4-11)15(7-24-8-15)14-22-12-5-10(16(18,19)20)6-21-13(12)23-14;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14;11-8-3-1-7(2-4-8)10(9(12)13)5-14-6-10;1-6-4-9(7-2-3-7)11-5-8(6)10;7-6(8,9)3-1-4(10)5(11)12-2-3;1-5(2,7)6(3,4)8;1-2(3)4/h4-11,16H,2-3,12-13H2,1H3,(H,30,31,32);1-6H,7-8H2,(H,21,22,23);1-6H,7-8H2,(H2,21,22)(H,23,24);1-6H,7-8H2,(H,21,22,23);15H,1-8H3;1-4H,5-6H2,(H,12,13);4-5,7H,2-3H2,1H3;1-2H,10H2,(H2,11,12);7-8H,1-4H3;1H3,(H,3,4).
What are the key properties of CID 159304033?
CID 159304033 has a molecular weight of 2673.41 g/mol, XLogP of 23.51, 19 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159304033 is sourced from PubChem (CID 159304033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).